(2R)-N-(2-chlorophenyl)-4-(4-chlorophenyl)-2-cyano-3-oxobutanamide

C17H12Cl2N2O2 — CID 96570954

IUPAC(2R)-N-(2-chlorophenyl)-4-(4-chlorophenyl)-2-cyano-3-oxobutanamide
SMILESN#C[C@H](C(=O)Cc1ccc(Cl)cc1)C(=O)Nc1ccccc1Cl
InChIInChI=1S/C17H12Cl2N2O2/c18-12-7-5-11(6-8-12)9-16(22)13(10-20)17(23)21-15-4-2-1-3-14(15)19/h1-8,13H,9H2,(H,21,23)/t13-/m1/s1
InChIKeyHSODHSICZRGEGT-CYBMUJFWSA-N
MW347.20 g/mol
LogP3.88
Rot. Bonds5

About (2R)-N-(2-chlorophenyl)-4-(4-chlorophenyl)-2-cyano-3-oxobutanamide

(2R)-N-(2-chlorophenyl)-4-(4-chlorophenyl)-2-cyano-3-oxobutanamide (PubChem CID 96570954) has the molecular formula C17H12Cl2N2O2 and a molecular weight of 347.20 g/mol. Its IUPAC name is (2R)-N-(2-chlorophenyl)-4-(4-chlorophenyl)-2-cyano-3-oxobutanamide.

Molecular Properties

Compound Name(2R)-N-(2-chlorophenyl)-4-(4-chlorophenyl)-2-cyano-3-oxobutanamide
PubChem CID96570954
Molecular FormulaC17H12Cl2N2O2
Molecular Weight347.20 g/mol
Exact Mass346.03
IUPAC Name(2R)-N-(2-chlorophenyl)-4-(4-chlorophenyl)-2-cyano-3-oxobutanamide
SMILESN#C[C@H](C(=O)Cc1ccc(Cl)cc1)C(=O)Nc1ccccc1Cl
InChIInChI=1S/C17H12Cl2N2O2/c18-12-7-5-11(6-8-12)9-16(22)13(10-20)17(23)21-15-4-2-1-3-14(15)19/h1-8,13H,9H2,(H,21,23)/t13-/m1/s1
InChIKeyHSODHSICZRGEGT-CYBMUJFWSA-N
XLogP3.88
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.20
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-(2-chlorophenyl)-2-cyano-4-(4-methylphenyl)-3-oxobutanamide
CID 96570962
(2R)-N-(2-chlorophenyl)-2-cyano-3-oxo-5-phenylpentanamide
CID 98450225
(2R)-N-(2-chlorophenyl)-2-cyano-4-(2-methoxyphenyl)-3-oxobutanamide
CID 98450255
(2R)-N-(2-chlorophenyl)-2-cyano-3-cyclohexyl-3-oxopropanamide
CID 98450230
N-(2-chlorophenyl)-2-cyano-3-(5-ethyl-4-methylthiophen-2-yl)-3-oxopropanamide
CID 51119464
1-(2-chlorophenyl)-3-(1-cyanopropyl)urea
CID 61124405
N-(2-chloro-4-phenylphenyl)-2-cyano-3-oxobutanamide
CID 91896064
N-[2-(aminomethyl)phenyl]-2-(4-chlorophenyl)acetamide
CID 64894278
N-[4-(4-chlorobenzoyl)phenyl]-2-cyano-3-oxopentanamide
CID 54133519
2-amino-N-(2-chlorophenyl)propanamide
CID 24704539
1-[(4-chlorophenyl)methyl]-3-(2-cyanophenyl)urea
CID 108899194
2-chloro-6-[[2-(4-chlorophenyl)acetyl]amino]benzoic acid
CID 63724266

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(2-chlorophenyl)-4-(4-chlorophenyl)-2-cyano-3-oxobutanamide?
The IUPAC name of (2R)-N-(2-chlorophenyl)-4-(4-chlorophenyl)-2-cyano-3-oxobutanamide (CID 96570954) is (2R)-N-(2-chlorophenyl)-4-(4-chlorophenyl)-2-cyano-3-oxobutanamide.
What is the SMILES notation for (2R)-N-(2-chlorophenyl)-4-(4-chlorophenyl)-2-cyano-3-oxobutanamide?
The canonical SMILES for (2R)-N-(2-chlorophenyl)-4-(4-chlorophenyl)-2-cyano-3-oxobutanamide is N#C[C@H](C(=O)Cc1ccc(Cl)cc1)C(=O)Nc1ccccc1Cl.
What is the InChIKey of (2R)-N-(2-chlorophenyl)-4-(4-chlorophenyl)-2-cyano-3-oxobutanamide?
The InChIKey is HSODHSICZRGEGT-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H12Cl2N2O2/c18-12-7-5-11(6-8-12)9-16(22)13(10-20)17(23)21-15-4-2-1-3-14(15)19/h1-8,13H,9H2,(H,21,23)/t13-/m1/s1.
What are the key properties of (2R)-N-(2-chlorophenyl)-4-(4-chlorophenyl)-2-cyano-3-oxobutanamide?
(2R)-N-(2-chlorophenyl)-4-(4-chlorophenyl)-2-cyano-3-oxobutanamide has a molecular weight of 347.20 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(2-chlorophenyl)-4-(4-chlorophenyl)-2-cyano-3-oxobutanamide is sourced from PubChem (CID 96570954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).